4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine

C11H9N5O3S — CID 63612753

IUPAC4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2nonc12)c1nccs1
InChIInChI=1S/C11H9N5O3S/c1-6(11-12-4-5-20-11)13-7-2-3-8(16(17)18)10-9(7)14-19-15-10/h2-6,13H,1H3
InChIKeyOALDDHADWARIAO-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.76
Rot. Bonds4

About 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine

4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine (PubChem CID 63612753) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine
PubChem CID63612753
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2nonc12)c1nccs1
InChIInChI=1S/C11H9N5O3S/c1-6(11-12-4-5-20-11)13-7-2-3-8(16(17)18)10-9(7)14-19-15-10/h2-6,13H,1H3
InChIKeyOALDDHADWARIAO-UHFFFAOYSA-N
XLogP2.76
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
2-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]pyridin-3-amine
CID 112689948
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 65048445
2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80843953
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine (CID 63612753) is 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine is CC(Nc1ccc([N+](=O)[O-])c2nonc12)c1nccs1.
What is the InChIKey of 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine?
The InChIKey is OALDDHADWARIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c1-6(11-12-4-5-20-11)13-7-2-3-8(16(17)18)10-9(7)14-19-15-10/h2-6,13H,1H3.
What are the key properties of 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine has a molecular weight of 291.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 63612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).